ethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate

C27H31NO5S — CID 134953374

IUPACethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccccc1)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)C1=CCCCC1
InChIInChI=1S/C27H31NO5S/c1-3-33-27(30)24(19-16-21-10-6-4-7-11-21)25(26(29)22-12-8-5-9-13-22)28-34(31,32)23-17-14-20(2)15-18-23/h4,6-7,10-12,14-19,24-25,28H,3,5,8-9,13H2,1-2H3/b19-16+
InChIKeyRCMWFYWLSMWSGY-KNTRCKAVSA-N
MW481.61 g/mol
LogP4.60
Rot. Bonds10

About ethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate

ethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate (PubChem CID 134953374) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is ethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate
PubChem CID134953374
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Nameethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccccc1)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)C1=CCCCC1
InChIInChI=1S/C27H31NO5S/c1-3-33-27(30)24(19-16-21-10-6-4-7-11-21)25(26(29)22-12-8-5-9-13-22)28-34(31,32)23-17-14-20(2)15-18-23/h4,6-7,10-12,14-19,24-25,28H,3,5,8-9,13H2,1-2H3/b19-16+
InChIKeyRCMWFYWLSMWSGY-KNTRCKAVSA-N
XLogP4.60
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate with MolForge

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Related Compounds

Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
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ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 90679314
(3S)-3-benzenesulfonamido-4-oxo-9-phenylnonanoic acid
CID 23645962
4-methyl-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
CID 25023387
Ethenyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 44326813
methyl 2-[(1S,5R,8S,8aS)-3,8-dimethyl-1-[(4-methylphenyl)sulfonylamino]-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
CID 155560515
methyl (2S)-3-cyclohexyl-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoate
CID 172437782
Methyl 2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoate
CID 334515
tert-butyl (2S)-2-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 162405572
tert-butyl (2S)-2-[(3-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 162405573
tert-butyl (2S)-2-[(2-fluorophenyl)methyl]-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 162405574

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate?
The IUPAC name of ethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate (CID 134953374) is ethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate.
What is the SMILES notation for ethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate?
The canonical SMILES for ethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate is CCOC(=O)C(/C=C/c1ccccc1)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)C1=CCCCC1.
What is the InChIKey of ethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate?
The InChIKey is RCMWFYWLSMWSGY-KNTRCKAVSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-3-33-27(30)24(19-16-21-10-6-4-7-11-21)25(26(29)22-12-8-5-9-13-22)28-34(31,32)23-17-14-20(2)15-18-23/h4,6-7,10-12,14-19,24-25,28H,3,5,8-9,13H2,1-2H3/b19-16+.
What are the key properties of ethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate?
ethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate has a molecular weight of 481.61 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[2-(cyclohexen-1-yl)-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-phenylbut-3-enoate is sourced from PubChem (CID 134953374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).